Hydrogenated K-4 carbon: A new stable cubic gauche structure of carbon hydride

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	Hydrogenated K-4 carbon: A new stable cubic gauche structure of carbon hydride
	Lian, CS ; Wang, XQ ; Wang, JT
刊名	JOURNAL OF CHEMICAL PHYSICS
	2013
卷号	138 期号:2
ISSN号	0021-9606
通讯作者	Wang, JT (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	The structural and electronic properties of hydrogenated K-4 carbon as a new cubic gauche structure in I2(1)3 symmetry are investigated using first-principles calculations. The total energy for this carbon hydride (labeled by K-4-CH) is 0.47 eV per CH unit lower than that of solid molecular cubane, suggesting its energetic stability. Based on the calculated phonon dispersion curves and electronic band structure obtained by hybrid density functional method, we find that K-4-CH is dynamically stable and exhibits as an insulator with an indirect band gap of 6.07 eV, which is close to 6.10 eV of cubic gauche nitrogen (cg-N). To study the doping effect of nitrogen, we have also investigated N-doped K-4-CH with a composition of C4H4N4 in P2(1)3 symmetry. The phonon and electronic band structures show that it is dynamically stable and behaves as an insulator with an indirect band gap of 5.39 eV, smaller than that of both K-4-CH and cg-N. These results broaden our understanding of the cubic gauche structure. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773584]
资助信息	National Science Foundation of China (NSFC) [10974230, 11274356]; Ministry of Environmental Protection of China [200909086, 201109037]
语种	英语
公开日期	2014-01-16
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/57096]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Lian, CS,Wang, XQ,Wang, JT. Hydrogenated K-4 carbon: A new stable cubic gauche structure of carbon hydride[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(2).
APA	Lian, CS,Wang, XQ,&Wang, JT.(2013).Hydrogenated K-4 carbon: A new stable cubic gauche structure of carbon hydride.JOURNAL OF CHEMICAL PHYSICS,138(2).
MLA	Lian, CS,et al."Hydrogenated K-4 carbon: A new stable cubic gauche structure of carbon hydride".JOURNAL OF CHEMICAL PHYSICS 138.2(2013).